CAS RN: 568555-36-2
4-CHLOROMETHYL-6-ISOPROPYL-7-METHYL-CHROMEN-2-ONE
- Product code: SSC-164879
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
568555-36-2 / 4-(chloromethyl)-7-methyl-6-propan-2-ylchromen-2-one
Basic Information
CAS
568555-36-2
Multi CAS
No
Molecular Formula
C14H15CLO2
Molecular Weight
250.720000
Exact Mass
250.076057
InChI
InChI=1S/C14H15ClO2/c1-8(2)11-6-12-10(7-15)5-14(16)17-13(12)4-9(11)3/h4-6,8H,7H2,1-3H3
InChIKey
WBFFLHSKRLXYHC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
70.87
TPSA
30.21
LogP / Solubility
WLOGP
3.96
MLOGP
3.49
XLogP3
3.3
Consensus LogP
3.58
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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